N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylprop-2-enamide

C21H22N4O3S — CID 58441410

IUPACN-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)Cc1cc2nc(-c3cccc(O)c3)nc(N3CCOCC3)c2s1
InChIInChI=1S/C21H22N4O3S/c1-3-18(27)24(2)13-16-12-17-19(29-16)21(25-7-9-28-10-8-25)23-20(22-17)14-5-4-6-15(26)11-14/h3-6,11-12,26H,1,7-10,13H2,2H3
InChIKeyYIMGVCAIXLSYKJ-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.04
Rot. Bonds5

About N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylprop-2-enamide

N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylprop-2-enamide (PubChem CID 58441410) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylprop-2-enamide
PubChem CID58441410
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)Cc1cc2nc(-c3cccc(O)c3)nc(N3CCOCC3)c2s1
InChIInChI=1S/C21H22N4O3S/c1-3-18(27)24(2)13-16-12-17-19(29-16)21(25-7-9-28-10-8-25)23-20(22-17)14-5-4-6-15(26)11-14/h3-6,11-12,26H,1,7-10,13H2,2H3
InChIKeyYIMGVCAIXLSYKJ-UHFFFAOYSA-N
XLogP3.04
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methyl-5-oxooxolane-2-carboxamide
CID 58491546
3-[6-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol
CID 11619051
3-[6-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol
CID 11496178
3-[6-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol
CID 11690718
3-[4-morpholin-4-yl-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]phenol;hydrochloride
CID 67054453
3-[6-[[methyl-[(1R)-1-[(2S)-pyrrolidin-2-yl]ethyl]amino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]phenol
CID 69409597
1-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-ol;4-methylmorpholine
CID 69395746
1-[4-[3-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]piperazin-1-yl]ethanone
CID 123840079
N-[2-[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]ethyl]-5-oxooxolane-2-carboxamide
CID 123481857
ethyl 2-[[2-(3-carbamoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxylate
CID 66977854
N-hydroxy-2-[methyl-[[4-morpholin-4-yl-2-[3-(1-nitrosoethyl)phenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]amino]pyrimidine-5-carboxamide
CID 123778446
N-hydroxy-2-[[2-[3-[(1S)-1-hydroxyethyl]phenyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxamide
CID 86682195

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylprop-2-enamide?
The IUPAC name of N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylprop-2-enamide (CID 58441410) is N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylprop-2-enamide is C=CC(=O)N(C)Cc1cc2nc(-c3cccc(O)c3)nc(N3CCOCC3)c2s1.
What is the InChIKey of N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylprop-2-enamide?
The InChIKey is YIMGVCAIXLSYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-18(27)24(2)13-16-12-17-19(29-16)21(25-7-9-28-10-8-25)23-20(22-17)14-5-4-6-15(26)11-14/h3-6,11-12,26H,1,7-10,13H2,2H3.
What are the key properties of N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylprop-2-enamide?
N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylprop-2-enamide has a molecular weight of 410.50 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 58441410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).